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首页> 外文会议>ACS Symposium Series 892; Pan-Pacific Conference on Pesticide Science; 20030601-04; Honolulu,HI(US) >Computer-Aided Library Design for Agrochemical Lead Generation: Design and Synthesis of Ring-Fused 2-Pyridinone Esters
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Computer-Aided Library Design for Agrochemical Lead Generation: Design and Synthesis of Ring-Fused 2-Pyridinone Esters

机译：农用化学物质产生计算机辅助图书馆设计：环式2-吡啶酮酯的设计与合成

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摘要

Lead generation combinatorial libraries are valuable sources of new chemistry for the product pipeline. The purpose of these libraries is to produce molecules with activity and enough information to facilitate optimization. By utilizing ag-like and lead-like criteria, libraries are designed to have physical properties and structural features that favor activity and bioavailability as agrochemicals. Using this strategy, a ring-fused 2-pyridinone library was designed and synthesized for herbicide discovery. Substituents for the library were chosen based on herbicidal lead-like properties and input from scientists. Molecules with a cyclopropyl substituent produced herbicidal activity. As a lead generation effort, this library achieved its goal of producing actionable chemistry that warranted synthetic follow up.
机译：潜在客户生成组合库是用于产品管道的新化学的宝贵资源。这些库的目的是产生具有活性和足够信息以促进优化的分子。通过利用类似ag和类似于铅的标准，库被设计为具有物理性质和结构特征，有利于作为农药的活性和生物利用度。使用这种策略，设计并合成了环稠合的2-吡啶酮文库以发现除草剂。根据类似除草剂铅的性质和科学家的意见选择图书馆的替代物。具有环丙基取代基的分子具有除草活性。作为潜在客户的努力，该文库实现了产生可操作的化学物质的目标，从而有必要进行合成后续研究。

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